(211d) Selective Methane-to-Methanol Oxidation On Bimetallic Transition Metal Surfaces

Direct methane conversion to useful chemicals is a catalysis problem that has challenged researchers for many years. Methanol is one such desired product because of its potential use in a wide range of industrial applications, including methanol-to-olefin (MTO) processes to form ethylene and propylene, which then may be used as raw material in production of other chemicals.  However, part of the challenge in converting methane to more useful products is that the products of those reactions are often more reactive than the methane itself.  This results in selectivity problems and higher extents of oxidation.  Nanoscale bimetallic catalytic particles have the potential to improve upon existing monometallic micro- and macroscale catalysts by introducing unique electronic and geometric structure effects to selectively convert methane to methanol while avoiding overreaction to complete oxidation products. 

Quantum mechanical calculation methods are used to study the binding energies of methane‑derived intermediates on monometallic and bimetallic transition metal surfaces in an effort to select the best catalytic sites for selective methane-to-methanol oxidation.  Linear scaling relationships between binding energies and calculated activation energy barriers are established to showcase trends for bimetallic surfaces and provide for detailed reaction pathway analysis.